N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C33H31N3O6S — CID 19308300

IUPACN-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cccc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3ccc(OC)c(OC)c3)NC(=O)c3ccccc3)c2)c1
InChIInChI=1S/C33H31N3O6S/c1-40-26-13-7-11-24(19-26)34-31(37)21-43-27-14-8-12-25(20-27)35-33(39)28(36-32(38)23-9-5-4-6-10-23)17-22-15-16-29(41-2)30(18-22)42-3/h4-20H,21H2,1-3H3,(H,34,37)(H,35,39)(H,36,38)/b28-17+
InChIKeyKJHOHNPPKQACII-OGLMXYFKSA-N
MW597.69 g/mol
LogP5.85
Rot. Bonds12

About N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19308300) has the molecular formula C33H31N3O6S and a molecular weight of 597.69 g/mol. Its IUPAC name is N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19308300
Molecular FormulaC33H31N3O6S
Molecular Weight597.69 g/mol
Exact Mass597.19
IUPAC NameN-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cccc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3ccc(OC)c(OC)c3)NC(=O)c3ccccc3)c2)c1
InChIInChI=1S/C33H31N3O6S/c1-40-26-13-7-11-24(19-26)34-31(37)21-43-27-14-8-12-25(20-27)35-33(39)28(36-32(38)23-9-5-4-6-10-23)17-22-15-16-29(41-2)30(18-22)42-3/h4-20H,21H2,1-3H3,(H,34,37)(H,35,39)(H,36,38)/b28-17+
InChIKeyKJHOHNPPKQACII-OGLMXYFKSA-N
XLogP5.85
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.69
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301293
N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19308281
N-[(E)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308317
N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305996
N-[(Z)-1-(3-chlorophenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305708
methyl 2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300448
N-[(E)-3-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308872
N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307971
N-[(Z)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19312044
N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19309441
N-[(E)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313481
N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310605

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19308300) is N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3ccc(OC)c(OC)c3)NC(=O)c3ccccc3)c2)c1.
What is the InChIKey of N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is KJHOHNPPKQACII-OGLMXYFKSA-N. The full InChI is InChI=1S/C33H31N3O6S/c1-40-26-13-7-11-24(19-26)34-31(37)21-43-27-14-8-12-25(20-27)35-33(39)28(36-32(38)23-9-5-4-6-10-23)17-22-15-16-29(41-2)30(18-22)42-3/h4-20H,21H2,1-3H3,(H,34,37)(H,35,39)(H,36,38)/b28-17+.
What are the key properties of N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 597.69 g/mol, XLogP of 5.85, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19308300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).